2-(2-methylprop-2-enyl)hexanedioic acid

C10H16O4 — CID 87346147

IUPAC2-(2-methylprop-2-enyl)hexanedioic acid
SMILESC=C(C)CC(CCCC(=O)O)C(=O)O
InChIInChI=1S/C10H16O4/c1-7(2)6-8(10(13)14)4-3-5-9(11)12/h8H,1,3-6H2,2H3,(H,11,12)(H,13,14)
InChIKeyTYPCPMWXFXMRKH-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.91
Rot. Bonds7

About 2-(2-methylprop-2-enyl)hexanedioic acid

2-(2-methylprop-2-enyl)hexanedioic acid (PubChem CID 87346147) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)hexanedioic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)hexanedioic acid
PubChem CID87346147
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name2-(2-methylprop-2-enyl)hexanedioic acid
SMILESC=C(C)CC(CCCC(=O)O)C(=O)O
InChIInChI=1S/C10H16O4/c1-7(2)6-8(10(13)14)4-3-5-9(11)12/h8H,1,3-6H2,2H3,(H,11,12)(H,13,14)
InChIKeyTYPCPMWXFXMRKH-UHFFFAOYSA-N
XLogP1.91
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

heptane-1,2,7-tricarboxylic acid
CID 86256210
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
2-(3-hydroxypropyl)hexanedioic acid
CID 22731110
2-(bromomethyl)hexanedioic acid
CID 18533041
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-(3-hydroxybutyl)hexanedioic acid
CID 134209851
2-[3-[hydroxy(methyl)phosphoryl]propyl]hexanedioic acid
CID 87930790
henicosane-1,11,21-tricarboxylic acid
CID 12632759
5-hydroxy-6-methylhept-6-enoic acid
CID 22417308
2-ethylhexadecanedioic acid
CID 88785674
hex-5-ene-1,3,5-tricarboxylic acid
CID 19981164
2-(2-trimethylsilylethyl)heptanedioic acid
CID 172786618

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)hexanedioic acid?
The IUPAC name of 2-(2-methylprop-2-enyl)hexanedioic acid (CID 87346147) is 2-(2-methylprop-2-enyl)hexanedioic acid.
What is the SMILES notation for 2-(2-methylprop-2-enyl)hexanedioic acid?
The canonical SMILES for 2-(2-methylprop-2-enyl)hexanedioic acid is C=C(C)CC(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enyl)hexanedioic acid?
The InChIKey is TYPCPMWXFXMRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(2)6-8(10(13)14)4-3-5-9(11)12/h8H,1,3-6H2,2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-methylprop-2-enyl)hexanedioic acid?
2-(2-methylprop-2-enyl)hexanedioic acid has a molecular weight of 200.23 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)hexanedioic acid is sourced from PubChem (CID 87346147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).